Information card for entry 4327559

Structure parameters

• Formula: C136 H128 Mn12 O50
• Calculated formula: C139 H112 Mn12 O48
• Title of publication: Single-Molecule Magnets: Jahn-Teller Isomerism and the Origin of Two Magnetization Relaxation Processes in Mn12 Complexes
• Authors of publication: Sheila M. J. Aubin; Ziming Sun; Hilary J. Eppley; Evan M. Rumberger; Ilia A. Guzei; Kirsten Folting; Peter K. Gantzel; Arnold L. Rheingold; George Christou; David N. Hendrickson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2127 - 2146
• a: 40.4589 ± 0.0005 Å
• b: 18.2288 ± 0.0002 Å
• c: 26.5882 ± 0.0004 Å
• α: 90°
• β: 125.84°
• γ: 90°
• Cell volume: 15896.3 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2154
• Residual factor for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections: 0.322
• Weighted residual factors for significantly intense reflections: 0.2488
• Goodness-of-fit parameter for all reflections: 0.958
• Goodness-of-fit parameter for significantly intense reflections: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No